REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1b44_1_H DATA FIRST_RESID 1 DATA SEQUENCE APQSITELcS EYHNTQIYTI NDKILSYTES MAGKREMVII TFKSGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MEKLAG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.038 52.037 0.002 0.000 0.836 1 A CB 0.000 19.004 19.000 0.007 0.000 0.831 2 P HA 0.247 nan 4.420 nan 0.000 0.269 2 P C -0.305 176.994 177.300 -0.002 0.000 1.215 2 P CA 0.145 63.245 63.100 -0.001 0.000 0.780 2 P CB 0.727 32.431 31.700 0.007 0.000 0.898 3 Q N -0.370 119.427 119.800 -0.006 0.000 2.219 3 Q HA 0.221 4.561 4.340 0.000 0.000 0.209 3 Q C 0.477 176.471 176.000 -0.010 0.000 0.854 3 Q CA -0.055 55.745 55.803 -0.006 0.000 0.960 3 Q CB 0.657 29.391 28.738 -0.007 0.000 1.116 3 Q HN 0.493 nan 8.270 nan 0.000 0.500 4 S N -0.530 115.163 115.700 -0.012 0.000 2.579 4 S HA 0.330 4.800 4.470 0.000 0.000 0.272 4 S C 0.169 174.756 174.600 -0.022 0.000 1.141 4 S CA -0.761 57.428 58.200 -0.018 0.000 0.843 4 S CB 1.417 64.605 63.200 -0.020 0.000 1.122 4 S HN 0.314 nan 8.310 nan 0.000 0.468 5 I N 2.561 123.111 120.570 -0.033 0.000 2.315 5 I HA -0.084 4.086 4.170 0.000 0.000 0.248 5 I C 1.782 177.866 176.117 -0.054 0.000 1.117 5 I CA 1.993 63.264 61.300 -0.049 0.000 1.404 5 I CB -0.398 37.564 38.000 -0.064 0.000 1.071 5 I HN 0.844 nan 8.210 nan 0.000 0.419 6 T N 0.102 114.627 114.554 -0.049 0.000 2.708 6 T HA -0.270 4.080 4.350 0.000 0.000 0.266 6 T C 1.708 176.386 174.700 -0.036 0.000 1.037 6 T CA 1.881 63.951 62.100 -0.050 0.000 1.146 6 T CB -0.387 68.457 68.868 -0.041 0.000 0.865 6 T HN 0.511 nan 8.240 nan 0.000 0.435 7 E N 0.749 120.934 120.200 -0.026 0.000 2.106 7 E HA -0.076 4.274 4.350 0.000 0.000 0.192 7 E C 2.176 178.773 176.600 -0.005 0.000 0.984 7 E CA 0.651 57.040 56.400 -0.017 0.000 0.806 7 E CB -0.221 29.470 29.700 -0.015 0.000 0.750 7 E HN 0.480 nan 8.360 nan 0.000 0.458 8 L N 0.097 121.324 121.223 0.006 0.000 2.093 8 L HA -0.142 4.198 4.340 0.000 0.000 0.208 8 L C 2.477 179.413 176.870 0.110 0.000 1.085 8 L CA 1.210 56.084 54.840 0.056 0.000 0.755 8 L CB -0.302 41.782 42.059 0.041 0.000 0.904 8 L HN 0.330 nan 8.230 nan 0.000 0.435 9 c N -0.470 118.140 118.600 0.017 0.000 2.419 9 c HA -0.105 4.465 4.570 0.000 0.000 0.281 9 c C 2.933 177.048 174.090 0.043 0.000 1.336 9 c CA 1.308 57.629 56.329 -0.013 0.000 1.770 9 c CB -0.928 41.519 42.510 -0.105 0.000 1.929 9 c HN 0.654 nan 8.230 nan 0.000 0.509 10 S N 0.202 115.912 115.700 0.015 0.000 2.474 10 S HA -0.100 4.370 4.470 0.000 0.000 0.235 10 S C 1.404 175.984 174.600 -0.033 0.000 0.997 10 S CA 0.865 59.062 58.200 -0.005 0.000 0.949 10 S CB -0.340 62.848 63.200 -0.020 0.000 0.766 10 S HN 0.728 nan 8.310 nan 0.000 0.517 11 E N -0.267 119.902 120.200 -0.052 0.000 2.502 11 E HA 0.069 4.419 4.350 0.000 0.000 0.194 11 E C -0.815 175.464 176.600 -0.535 0.000 1.062 11 E CA 0.305 56.536 56.400 -0.281 0.000 0.867 11 E CB 0.223 29.701 29.700 -0.369 0.000 0.888 11 E HN 0.518 nan 8.360 nan 0.000 0.510 12 Y N -0.712 119.516 120.300 -0.121 0.000 2.536 12 Y HA 0.296 4.846 4.550 0.000 0.000 0.347 12 Y C 0.309 176.177 175.900 -0.053 0.000 1.000 12 Y CA -1.236 56.800 58.100 -0.106 0.000 1.051 12 Y CB 0.997 39.472 38.460 0.026 0.000 1.259 12 Y HN -0.041 nan 8.280 nan 0.000 0.468 13 H N 1.150 120.384 119.070 0.274 0.000 2.487 13 H HA 0.254 4.810 4.556 0.000 0.000 0.333 13 H C 0.090 175.575 175.328 0.261 0.000 1.114 13 H CA -0.527 55.636 56.048 0.190 0.000 1.310 13 H CB 0.898 30.742 29.762 0.136 0.000 1.462 13 H HN 0.754 nan 8.280 nan 0.000 0.516 14 N N -1.156 117.734 118.700 0.317 0.000 2.878 14 N HA -0.179 4.561 4.740 0.000 0.000 0.247 14 N C -0.314 175.347 175.510 0.251 0.000 1.021 14 N CA 1.079 54.294 53.050 0.274 0.000 0.873 14 N CB -0.952 37.724 38.487 0.315 0.000 1.128 14 N HN 0.733 nan 8.380 nan 0.000 0.571 15 T N -2.329 112.303 114.554 0.129 0.000 2.912 15 T HA 0.610 4.960 4.350 0.000 0.000 0.280 15 T C -0.268 174.370 174.700 -0.102 0.000 0.989 15 T CA -0.582 61.461 62.100 -0.095 0.000 0.995 15 T CB 2.776 71.498 68.868 -0.244 0.000 1.077 15 T HN 0.226 nan 8.240 nan 0.000 0.531 16 Q N 0.207 119.886 119.800 -0.203 0.000 2.503 16 Q HA 0.374 4.714 4.340 0.000 0.000 0.268 16 Q C -1.958 173.826 176.000 -0.360 0.000 0.982 16 Q CA -0.834 54.802 55.803 -0.278 0.000 0.907 16 Q CB 1.851 30.370 28.738 -0.364 0.000 1.467 16 Q HN 0.657 nan 8.270 nan 0.000 0.394 17 I N 3.399 123.777 120.570 -0.319 0.000 2.365 17 I HA 0.273 4.443 4.170 0.000 0.000 0.291 17 I C -0.908 175.038 176.117 -0.285 0.000 1.004 17 I CA -0.147 61.004 61.300 -0.248 0.000 1.311 17 I CB 0.443 38.353 38.000 -0.149 0.000 1.401 17 I HN 0.600 nan 8.210 nan 0.000 0.491 18 Y N 3.522 123.759 120.300 -0.106 0.000 2.338 18 Y HA 0.241 4.791 4.550 0.000 0.000 0.328 18 Y C 0.547 176.374 175.900 -0.122 0.000 0.965 18 Y CA -0.856 57.196 58.100 -0.081 0.000 1.208 18 Y CB 1.599 40.030 38.460 -0.048 0.000 1.132 18 Y HN 0.401 nan 8.280 nan 0.000 0.469 19 T N 5.511 120.109 114.554 0.073 0.000 2.775 19 T HA 0.122 4.472 4.350 0.000 0.000 0.287 19 T C 1.454 176.123 174.700 -0.051 0.000 0.909 19 T CA -0.046 62.048 62.100 -0.009 0.000 1.081 19 T CB 0.236 69.100 68.868 -0.007 0.000 0.891 19 T HN 0.438 nan 8.240 nan 0.000 0.544 20 I N 2.755 123.242 120.570 -0.139 0.000 2.235 20 I HA -0.007 4.163 4.170 0.000 0.000 0.241 20 I C 1.651 177.669 176.117 -0.166 0.000 1.085 20 I CA 0.664 61.802 61.300 -0.270 0.000 1.378 20 I CB -1.303 36.371 38.000 -0.543 0.000 1.076 20 I HN 0.687 nan 8.210 nan 0.000 0.415 21 N N 2.075 120.714 118.700 -0.101 0.000 2.714 21 N HA -0.247 4.493 4.740 0.000 0.000 0.252 21 N C -0.669 174.833 175.510 -0.013 0.000 1.014 21 N CA 0.959 53.984 53.050 -0.041 0.000 0.735 21 N CB -0.761 37.710 38.487 -0.027 0.000 0.924 21 N HN 0.574 nan 8.380 nan 0.000 0.540 22 D N -1.287 119.117 120.400 0.007 0.000 2.653 22 D HA 0.320 4.960 4.640 0.000 0.000 0.258 22 D C -1.004 175.421 176.300 0.209 0.000 1.252 22 D CA -0.657 53.400 54.000 0.096 0.000 0.777 22 D CB 0.835 41.706 40.800 0.118 0.000 1.339 22 D HN 0.353 nan 8.370 nan 0.000 0.422 23 K N 1.247 121.775 120.400 0.213 0.000 2.126 23 K HA 0.498 4.818 4.320 0.000 0.000 0.257 23 K C 0.081 176.868 176.600 0.313 0.000 1.007 23 K CA -0.658 55.758 56.287 0.215 0.000 0.928 23 K CB 0.889 33.448 32.500 0.099 0.000 1.013 23 K HN 0.384 nan 8.250 nan 0.000 0.473 24 I N 2.726 123.422 120.570 0.211 0.000 2.588 24 I HA -0.100 4.070 4.170 0.000 0.000 0.283 24 I C 1.189 177.336 176.117 0.051 0.000 1.119 24 I CA -0.298 60.984 61.300 -0.031 0.000 1.419 24 I CB 0.671 38.701 38.000 0.049 0.000 1.394 24 I HN 0.683 nan 8.210 nan 0.000 0.562 25 L N 5.803 126.969 121.223 -0.095 0.000 2.145 25 L HA 0.088 4.428 4.340 0.000 0.000 0.201 25 L C 0.898 177.839 176.870 0.120 0.000 1.075 25 L CA 1.262 56.124 54.840 0.036 0.000 0.773 25 L CB 0.078 42.136 42.059 -0.003 0.000 0.936 25 L HN 0.759 nan 8.230 nan 0.000 0.451 26 S N -1.830 113.851 115.700 -0.033 0.000 2.547 26 S HA 0.401 4.871 4.470 0.000 0.000 0.281 26 S C -1.229 173.207 174.600 -0.273 0.000 1.118 26 S CA -0.575 57.566 58.200 -0.098 0.000 0.947 26 S CB 1.073 64.219 63.200 -0.089 0.000 1.053 26 S HN 0.176 nan 8.310 nan 0.000 0.482 27 Y N 2.247 122.131 120.300 -0.693 0.000 2.334 27 Y HA 0.604 5.154 4.550 0.000 0.000 0.336 27 Y C -0.683 174.996 175.900 -0.368 0.000 0.960 27 Y CA -0.124 57.596 58.100 -0.634 0.000 1.164 27 Y CB 1.635 39.457 38.460 -1.064 0.000 1.155 27 Y HN 0.816 nan 8.280 nan 0.000 0.478 28 T N 6.835 120.977 114.554 -0.687 0.000 2.792 28 T HA 0.288 4.638 4.350 0.000 0.000 0.280 28 T C -1.261 173.048 174.700 -0.652 0.000 0.990 28 T CA -0.769 61.031 62.100 -0.500 0.000 0.960 28 T CB 1.104 69.800 68.868 -0.287 0.000 0.939 28 T HN 0.682 nan 8.240 nan 0.000 0.439 29 E N 2.054 121.976 120.200 -0.463 0.000 2.256 29 E HA 0.533 4.883 4.350 0.000 0.000 0.268 29 E C -1.346 175.167 176.600 -0.146 0.000 0.877 29 E CA -0.538 55.665 56.400 -0.329 0.000 0.757 29 E CB 1.591 31.159 29.700 -0.220 0.000 1.183 29 E HN 0.537 nan 8.360 nan 0.000 0.418 30 S N 3.932 119.566 115.700 -0.110 0.000 2.500 30 S HA 0.408 4.878 4.470 0.000 0.000 0.301 30 S C 0.211 174.787 174.600 -0.040 0.000 1.092 30 S CA -0.628 57.533 58.200 -0.065 0.000 1.030 30 S CB 0.987 64.148 63.200 -0.064 0.000 1.031 30 S HN 0.678 nan 8.310 nan 0.000 0.483 31 M N 3.524 123.108 119.600 -0.026 0.000 2.347 31 M HA 0.601 5.081 4.480 0.000 0.000 0.302 31 M C 0.418 176.709 176.300 -0.014 0.000 1.051 31 M CA -0.518 54.773 55.300 -0.015 0.000 0.988 31 M CB 0.279 32.875 32.600 -0.007 0.000 1.475 31 M HN 0.491 nan 8.290 nan 0.000 0.530 32 A N 1.865 124.673 122.820 -0.019 0.000 2.498 32 A HA 0.530 4.850 4.320 0.000 0.000 0.239 32 A C 0.891 178.467 177.584 -0.013 0.000 1.068 32 A CA 0.235 52.263 52.037 -0.016 0.000 0.766 32 A CB -0.393 18.595 19.000 -0.019 0.000 1.003 32 A HN 0.634 nan 8.150 nan 0.000 0.497 33 G N 0.493 109.287 108.800 -0.010 0.000 2.178 33 G HA2 0.316 4.276 3.960 0.000 0.000 0.244 33 G HA3 0.316 4.276 3.960 0.000 0.000 0.244 33 G C 0.679 175.574 174.900 -0.008 0.000 1.213 33 G CA 0.748 45.843 45.100 -0.008 0.000 0.912 33 G HN 1.318 nan 8.290 nan 0.000 0.474 34 K N -0.249 120.147 120.400 -0.007 0.000 3.426 34 K HA -0.181 4.139 4.320 0.000 0.000 0.315 34 K C 1.005 177.601 176.600 -0.007 0.000 1.293 34 K CA 1.524 57.808 56.287 -0.006 0.000 0.955 34 K CB -0.689 31.808 32.500 -0.005 0.000 1.238 34 K HN 0.552 nan 8.250 nan 0.000 0.441 35 R N 0.688 121.181 120.500 -0.012 0.000 2.711 35 R HA 0.152 4.492 4.340 0.000 0.000 0.350 35 R C -0.968 175.319 176.300 -0.023 0.000 1.146 35 R CA -0.268 55.822 56.100 -0.016 0.000 1.190 35 R CB 0.607 30.895 30.300 -0.020 0.000 1.312 35 R HN 0.170 nan 8.270 nan 0.000 0.635 36 E N 2.356 122.544 120.200 -0.019 0.000 1.802 36 E HA 0.164 4.514 4.350 0.000 0.000 0.265 36 E C 0.665 177.249 176.600 -0.027 0.000 1.168 36 E CA 0.117 56.504 56.400 -0.023 0.000 1.033 36 E CB 0.274 29.964 29.700 -0.017 0.000 1.095 36 E HN 0.325 nan 8.360 nan 0.000 0.436 37 M N -1.567 118.009 119.600 -0.041 0.000 2.948 37 M HA 0.721 5.201 4.480 0.000 0.000 0.278 37 M C -1.223 175.023 176.300 -0.090 0.000 1.293 37 M CA -1.224 54.048 55.300 -0.046 0.000 0.777 37 M CB 1.539 34.120 32.600 -0.031 0.000 1.713 37 M HN -0.085 nan 8.290 nan 0.000 0.444 38 V N 1.294 121.151 119.914 -0.096 0.000 2.760 38 V HA 0.622 4.742 4.120 0.000 0.000 0.309 38 V C -1.106 174.902 176.094 -0.144 0.000 1.077 38 V CA -0.507 61.678 62.300 -0.193 0.000 0.910 38 V CB 2.269 33.988 31.823 -0.173 0.000 1.008 38 V HN 0.728 nan 8.190 nan 0.000 0.424 39 I N 5.742 126.180 120.570 -0.219 0.000 2.447 39 I HA 0.579 4.749 4.170 0.000 0.000 0.287 39 I C -0.556 175.458 176.117 -0.172 0.000 1.023 39 I CA -0.523 60.696 61.300 -0.136 0.000 1.083 39 I CB 1.778 39.700 38.000 -0.128 0.000 1.245 39 I HN 0.601 nan 8.210 nan 0.000 0.434 40 I N 3.028 123.554 120.570 -0.073 0.000 2.530 40 I HA 0.826 4.997 4.170 0.000 0.000 0.297 40 I C -0.141 175.877 176.117 -0.165 0.000 1.011 40 I CA -0.256 60.968 61.300 -0.127 0.000 1.107 40 I CB 2.216 40.180 38.000 -0.059 0.000 1.285 40 I HN 0.585 nan 8.210 nan 0.000 0.436 41 T N 1.658 116.017 114.554 -0.324 0.000 2.906 41 T HA 0.734 5.084 4.350 0.000 0.000 0.295 41 T C -0.914 173.479 174.700 -0.513 0.000 1.075 41 T CA -0.526 61.405 62.100 -0.282 0.000 1.005 41 T CB 1.702 70.480 68.868 -0.149 0.000 1.136 41 T HN 0.491 nan 8.240 nan 0.000 0.498 42 F N 0.098 120.070 119.950 0.035 0.000 2.598 42 F HA 0.586 5.113 4.527 0.000 0.000 0.327 42 F C 1.637 177.451 175.800 0.023 0.000 1.057 42 F CA -1.359 56.677 58.000 0.060 0.000 0.957 42 F CB 1.872 40.925 39.000 0.090 0.000 1.278 42 F HN 0.568 nan 8.300 nan 0.000 0.484 43 K N -0.022 120.510 120.400 0.219 0.000 2.281 43 K HA -0.124 4.196 4.320 0.000 0.000 0.203 43 K C 1.820 178.478 176.600 0.096 0.000 1.046 43 K CA 1.526 57.884 56.287 0.119 0.000 0.938 43 K CB -0.181 32.380 32.500 0.103 0.000 0.737 43 K HN 0.667 nan 8.250 nan 0.000 0.458 44 S N -0.857 114.919 115.700 0.125 0.000 2.474 44 S HA -0.013 4.457 4.470 0.000 0.000 0.235 44 S C 1.568 176.187 174.600 0.031 0.000 0.997 44 S CA 0.855 59.093 58.200 0.064 0.000 0.949 44 S CB 0.045 63.273 63.200 0.047 0.000 0.766 44 S HN 0.468 nan 8.310 nan 0.000 0.517 45 G N 0.789 109.612 108.800 0.039 0.000 2.238 45 G HA2 -0.070 3.890 3.960 0.000 0.000 0.217 45 G HA3 -0.070 3.890 3.960 0.000 0.000 0.217 45 G C 0.289 175.148 174.900 -0.068 0.000 0.996 45 G CA -0.146 44.945 45.100 -0.015 0.000 0.632 45 G HN 1.347 nan 8.290 nan 0.000 0.503 46 A N 0.695 123.475 122.820 -0.067 0.000 2.546 46 A HA 0.558 4.878 4.320 0.000 0.000 0.243 46 A C 0.574 177.935 177.584 -0.372 0.000 1.063 46 A CA 1.710 53.589 52.037 -0.263 0.000 0.757 46 A CB 0.141 19.034 19.000 -0.179 0.000 0.991 46 A HN 0.905 nan 8.150 nan 0.000 0.503 47 T N 2.643 116.782 114.554 -0.691 0.000 2.841 47 T HA 0.682 5.032 4.350 0.000 0.000 0.283 47 T C -0.901 173.299 174.700 -0.833 0.000 1.000 47 T CA 0.017 61.787 62.100 -0.549 0.000 0.977 47 T CB 0.585 69.289 68.868 -0.274 0.000 0.979 47 T HN 0.400 nan 8.240 nan 0.000 0.446 48 F N 1.211 121.200 119.950 0.066 0.000 2.629 48 F HA 0.681 5.208 4.527 0.000 0.000 0.316 48 F C 0.041 175.869 175.800 0.046 0.000 1.081 48 F CA -1.091 56.959 58.000 0.084 0.000 0.954 48 F CB 2.000 41.090 39.000 0.149 0.000 1.337 48 F HN 0.546 nan 8.300 nan 0.000 0.474 49 Q N -0.725 119.243 119.800 0.281 0.000 2.501 49 Q HA 0.820 5.160 4.340 0.000 0.000 0.288 49 Q C -2.203 173.893 176.000 0.160 0.000 1.051 49 Q CA -1.117 54.778 55.803 0.152 0.000 0.788 49 Q CB 2.575 31.373 28.738 0.101 0.000 1.469 49 Q HN 0.387 nan 8.270 nan 0.000 0.416 50 V N 2.251 122.225 119.914 0.099 0.000 2.266 50 V HA 0.163 4.283 4.120 0.000 0.000 0.266 50 V C -0.190 175.945 176.094 0.068 0.000 1.036 50 V CA -0.632 61.727 62.300 0.098 0.000 0.828 50 V CB 0.129 31.989 31.823 0.061 0.000 1.081 50 V HN 0.851 nan 8.190 nan 0.000 0.449 51 E N 2.524 122.790 120.200 0.110 0.000 2.537 51 E HA 0.074 4.424 4.350 0.000 0.000 0.269 51 E C -0.239 176.391 176.600 0.050 0.000 1.038 51 E CA -0.455 56.002 56.400 0.095 0.000 0.977 51 E CB 0.554 30.340 29.700 0.143 0.000 0.973 51 E HN 0.299 nan 8.360 nan 0.000 0.456 52 V N 3.449 123.389 119.914 0.043 0.000 2.599 52 V HA 0.050 4.170 4.120 0.000 0.000 0.300 52 V C -1.882 174.228 176.094 0.027 0.000 1.034 52 V CA -1.100 61.209 62.300 0.014 0.000 1.115 52 V CB 0.221 32.053 31.823 0.016 0.000 0.934 52 V HN 0.696 nan 8.190 nan 0.000 0.485 53 P HA 0.210 nan 4.420 nan 0.000 0.260 53 P C 0.347 177.690 177.300 0.073 0.000 1.207 53 P CA 0.770 63.834 63.100 -0.060 0.000 0.780 53 P CB 0.404 32.047 31.700 -0.094 0.000 0.789 54 G N 1.107 110.038 108.800 0.219 0.000 3.243 54 G HA2 0.262 4.222 3.960 0.000 0.000 0.248 54 G HA3 0.262 4.222 3.960 0.000 0.000 0.248 54 G C 0.781 175.738 174.900 0.094 0.000 1.267 54 G CA -0.403 44.765 45.100 0.115 0.000 0.906 54 G HN 0.194 nan 8.290 nan 0.000 0.592 55 S N 0.506 116.218 115.700 0.019 0.000 2.447 55 S HA -0.131 4.339 4.470 0.000 0.000 0.233 55 S C 2.326 176.887 174.600 -0.065 0.000 1.006 55 S CA 1.581 59.774 58.200 -0.012 0.000 0.957 55 S CB -0.132 63.054 63.200 -0.023 0.000 0.773 55 S HN 0.677 nan 8.310 nan 0.000 0.507 56 Q N 1.326 121.034 119.800 -0.154 0.000 2.291 56 Q HA -0.091 4.249 4.340 0.000 0.000 0.205 56 Q C 0.040 175.772 176.000 -0.447 0.000 0.970 56 Q CA 1.100 56.703 55.803 -0.334 0.000 0.876 56 Q CB -0.501 27.951 28.738 -0.477 0.000 0.935 56 Q HN 0.588 nan 8.270 nan 0.000 0.455 57 H N 1.127 120.146 119.070 -0.084 0.000 2.496 57 H HA 0.476 5.032 4.556 0.000 0.000 0.342 57 H C 0.399 175.713 175.328 -0.023 0.000 1.170 57 H CA -0.725 55.288 56.048 -0.059 0.000 1.274 57 H CB 1.384 31.122 29.762 -0.041 0.000 1.538 57 H HN 0.231 nan 8.280 nan 0.000 0.542 58 I N -1.872 118.771 120.570 0.121 0.000 2.793 58 I HA 0.207 4.377 4.170 0.000 0.000 0.313 58 I C 0.974 177.135 176.117 0.073 0.000 0.998 58 I CA -0.728 60.618 61.300 0.077 0.000 1.140 58 I CB 1.196 39.236 38.000 0.068 0.000 1.327 58 I HN 0.358 nan 8.210 nan 0.000 0.491 59 D N 1.732 122.163 120.400 0.051 0.000 2.204 59 D HA -0.258 4.382 4.640 0.000 0.000 0.189 59 D C 1.474 177.798 176.300 0.040 0.000 1.006 59 D CA 2.085 56.109 54.000 0.040 0.000 0.855 59 D CB 0.112 40.930 40.800 0.030 0.000 0.946 59 D HN 0.614 nan 8.370 nan 0.000 0.448 60 S N -0.856 114.871 115.700 0.045 0.000 3.513 60 S HA 0.159 4.629 4.470 0.000 0.000 0.209 60 S C 0.579 175.212 174.600 0.056 0.000 1.446 60 S CA -0.165 58.061 58.200 0.044 0.000 1.150 60 S CB -0.290 62.935 63.200 0.041 0.000 1.266 60 S HN 0.300 nan 8.310 nan 0.000 0.502 61 Q N 0.297 120.131 119.800 0.055 0.000 2.063 61 Q HA 0.268 4.608 4.340 0.000 0.000 0.234 61 Q C 1.527 177.538 176.000 0.019 0.000 0.748 61 Q CA -0.171 55.671 55.803 0.064 0.000 0.915 61 Q CB 0.133 28.941 28.738 0.118 0.000 1.188 61 Q HN 0.385 nan 8.270 nan 0.000 0.456 62 K N 0.877 121.283 120.400 0.009 0.000 2.044 62 K HA -0.179 4.141 4.320 0.000 0.000 0.210 62 K C 1.620 178.210 176.600 -0.018 0.000 1.049 62 K CA 1.740 58.016 56.287 -0.019 0.000 0.927 62 K CB 0.119 32.616 32.500 -0.005 0.000 0.713 62 K HN 0.105 nan 8.250 nan 0.000 0.443 63 K N -0.070 120.330 120.400 0.000 0.000 2.103 63 K HA -0.017 4.303 4.320 0.000 0.000 0.204 63 K C 2.146 178.750 176.600 0.006 0.000 1.052 63 K CA 0.886 57.175 56.287 0.003 0.000 0.945 63 K CB -0.031 32.475 32.500 0.010 0.000 0.722 63 K HN 0.099 nan 8.250 nan 0.000 0.443 64 A N 1.600 124.427 122.820 0.012 0.000 2.024 64 A HA -0.142 4.178 4.320 0.000 0.000 0.220 64 A C 2.066 179.658 177.584 0.013 0.000 1.164 64 A CA 1.217 53.266 52.037 0.020 0.000 0.643 64 A CB -0.570 18.452 19.000 0.038 0.000 0.806 64 A HN 0.165 nan 8.150 nan 0.000 0.451 65 I N -0.593 119.970 120.570 -0.012 0.000 2.193 65 I HA -0.171 3.999 4.170 0.000 0.000 0.240 65 I C 2.395 178.505 176.117 -0.011 0.000 1.084 65 I CA 1.111 62.391 61.300 -0.034 0.000 1.365 65 I CB -0.356 37.574 38.000 -0.117 0.000 1.064 65 I HN 0.239 nan 8.210 nan 0.000 0.410 66 E N 0.688 120.882 120.200 -0.010 0.000 2.110 66 E HA -0.251 4.099 4.350 0.000 0.000 0.193 66 E C 2.113 178.724 176.600 0.019 0.000 0.988 66 E CA 1.058 57.461 56.400 0.005 0.000 0.804 66 E CB -0.445 29.256 29.700 0.003 0.000 0.745 66 E HN 0.422 nan 8.360 nan 0.000 0.458 67 R N 0.128 120.638 120.500 0.017 0.000 2.073 67 R HA -0.141 4.200 4.340 0.000 0.000 0.234 67 R C 2.325 178.643 176.300 0.031 0.000 1.134 67 R CA 1.680 57.794 56.100 0.022 0.000 0.952 67 R CB -0.209 30.102 30.300 0.019 0.000 0.850 67 R HN 0.065 nan 8.270 nan 0.000 0.433 68 M N 1.334 120.953 119.600 0.032 0.000 2.080 68 M HA -0.152 4.328 4.480 0.000 0.000 0.260 68 M C 1.668 178.007 176.300 0.064 0.000 1.068 68 M CA 1.870 57.196 55.300 0.043 0.000 1.109 68 M CB -0.117 32.509 32.600 0.044 0.000 1.342 68 M HN 0.032 nan 8.290 nan 0.000 0.405 69 K N -0.276 120.162 120.400 0.064 0.000 2.147 69 K HA -0.156 4.164 4.320 0.000 0.000 0.205 69 K C 1.607 178.276 176.600 0.116 0.000 1.049 69 K CA 1.408 57.753 56.287 0.097 0.000 0.936 69 K CB -0.341 32.203 32.500 0.074 0.000 0.722 69 K HN 0.419 nan 8.250 nan 0.000 0.446 70 D N 0.172 120.615 120.400 0.071 0.000 2.097 70 D HA -0.111 4.529 4.640 0.000 0.000 0.197 70 D C 1.884 178.211 176.300 0.045 0.000 0.984 70 D CA 1.341 55.371 54.000 0.051 0.000 0.826 70 D CB -0.437 40.382 40.800 0.032 0.000 0.973 70 D HN 0.093 nan 8.370 nan 0.000 0.460 71 T N 1.485 116.069 114.554 0.050 0.000 2.720 71 T HA -0.089 4.261 4.350 0.000 0.000 0.268 71 T C 2.217 176.958 174.700 0.069 0.000 1.037 71 T CA 0.623 62.752 62.100 0.048 0.000 1.144 71 T CB -0.309 68.586 68.868 0.044 0.000 0.864 71 T HN 0.118 nan 8.240 nan 0.000 0.444 72 L N 0.435 121.723 121.223 0.107 0.000 2.046 72 L HA -0.095 4.245 4.340 0.000 0.000 0.208 72 L C 2.861 179.809 176.870 0.131 0.000 1.077 72 L CA 1.414 56.350 54.840 0.160 0.000 0.747 72 L CB -0.541 41.646 42.059 0.213 0.000 0.896 72 L HN 0.195 nan 8.230 nan 0.000 0.432 73 R N 0.454 120.977 120.500 0.038 0.000 2.070 73 R HA -0.210 4.130 4.340 0.000 0.000 0.233 73 R C 2.339 178.548 176.300 -0.152 0.000 1.137 73 R CA 1.759 57.658 56.100 -0.335 0.000 0.945 73 R CB -0.299 29.795 30.300 -0.343 0.000 0.845 73 R HN 0.173 nan 8.270 nan 0.000 0.430 74 I N 1.049 121.585 120.570 -0.057 0.000 2.286 74 I HA -0.193 3.977 4.170 0.000 0.000 0.248 74 I C 1.661 177.775 176.117 -0.006 0.000 1.115 74 I CA 1.763 63.044 61.300 -0.032 0.000 1.392 74 I CB -0.376 37.614 38.000 -0.016 0.000 1.065 74 I HN 0.200 nan 8.210 nan 0.000 0.418 75 T N -0.271 114.301 114.554 0.031 0.000 2.788 75 T HA -0.245 4.105 4.350 0.000 0.000 0.268 75 T C 1.704 176.440 174.700 0.061 0.000 1.044 75 T CA 1.992 64.124 62.100 0.054 0.000 1.139 75 T CB -0.566 68.358 68.868 0.093 0.000 0.867 75 T HN 0.496 nan 8.240 nan 0.000 0.454 76 Y N 1.908 122.177 120.300 -0.051 0.000 2.109 76 Y HA -0.041 4.509 4.550 0.000 0.000 0.285 76 Y C 2.028 177.884 175.900 -0.074 0.000 1.131 76 Y CA 1.124 59.186 58.100 -0.062 0.000 1.121 76 Y CB -0.641 37.751 38.460 -0.113 0.000 0.987 76 Y HN 0.088 nan 8.280 nan 0.000 0.495 77 L N -0.153 120.982 121.223 -0.146 0.000 2.079 77 L HA -0.220 4.120 4.340 0.000 0.000 0.210 77 L C 2.264 179.020 176.870 -0.189 0.000 1.081 77 L CA 2.035 56.749 54.840 -0.211 0.000 0.752 77 L CB -1.133 40.878 42.059 -0.081 0.000 0.896 77 L HN 0.439 nan 8.230 nan 0.000 0.433 78 T N -4.364 110.117 114.554 -0.122 0.000 3.129 78 T HA 0.052 4.402 4.350 0.000 0.000 0.251 78 T C 0.668 175.312 174.700 -0.093 0.000 1.117 78 T CA -0.098 61.949 62.100 -0.088 0.000 1.034 78 T CB -0.090 68.750 68.868 -0.048 0.000 0.968 78 T HN 0.403 nan 8.240 nan 0.000 0.526 79 E N 0.816 120.933 120.200 -0.138 0.000 2.586 79 E HA -0.152 4.198 4.350 0.000 0.000 0.259 79 E C -0.688 175.893 176.600 -0.033 0.000 1.107 79 E CA 0.456 56.790 56.400 -0.110 0.000 0.754 79 E CB -2.289 27.341 29.700 -0.116 0.000 1.335 79 E HN 0.543 nan 8.360 nan 0.000 0.411 80 T N 1.090 115.638 114.554 -0.009 0.000 2.919 80 T HA 0.112 4.463 4.350 0.000 0.000 0.302 80 T C 0.449 175.180 174.700 0.052 0.000 1.031 80 T CA -0.130 61.980 62.100 0.018 0.000 1.127 80 T CB 1.117 69.997 68.868 0.020 0.000 0.952 80 T HN 0.120 nan 8.240 nan 0.000 0.540 81 K N 3.836 124.264 120.400 0.047 0.000 2.312 81 K HA 0.274 4.594 4.320 0.000 0.000 0.287 81 K C -0.381 176.256 176.600 0.062 0.000 1.062 81 K CA -0.373 55.953 56.287 0.064 0.000 0.934 81 K CB 0.248 32.773 32.500 0.041 0.000 1.027 81 K HN 0.540 nan 8.250 nan 0.000 0.478 82 I N 4.269 124.895 120.570 0.092 0.000 2.395 82 I HA -0.025 4.145 4.170 0.000 0.000 0.289 82 I C 0.961 177.074 176.117 -0.008 0.000 1.023 82 I CA -0.270 61.065 61.300 0.058 0.000 1.350 82 I CB 1.352 39.422 38.000 0.117 0.000 1.409 82 I HN 0.815 nan 8.210 nan 0.000 0.507 83 D N 5.518 125.904 120.400 -0.022 0.000 2.178 83 D HA 0.040 4.680 4.640 0.000 0.000 0.217 83 D C 0.275 176.533 176.300 -0.069 0.000 0.992 83 D CA 1.556 55.533 54.000 -0.039 0.000 0.895 83 D CB 0.474 41.258 40.800 -0.027 0.000 1.031 83 D HN 0.412 nan 8.370 nan 0.000 0.453 84 K N -0.729 119.627 120.400 -0.073 0.000 2.352 84 K HA 0.653 4.973 4.320 0.000 0.000 0.240 84 K C -1.080 175.445 176.600 -0.125 0.000 1.017 84 K CA -0.787 55.445 56.287 -0.092 0.000 0.851 84 K CB 2.534 34.990 32.500 -0.074 0.000 1.261 84 K HN 0.010 nan 8.250 nan 0.000 0.451 85 L N 1.332 122.462 121.223 -0.154 0.000 2.482 85 L HA 0.336 4.676 4.340 0.000 0.000 0.269 85 L C -1.197 175.552 176.870 -0.203 0.000 0.967 85 L CA -0.893 53.816 54.840 -0.218 0.000 0.851 85 L CB 1.923 43.738 42.059 -0.408 0.000 1.242 85 L HN 0.723 nan 8.230 nan 0.000 0.404 86 c N 5.980 124.445 118.600 -0.225 0.000 2.281 86 c HA 0.685 5.255 4.570 0.000 0.000 0.336 86 c C 0.260 174.139 174.090 -0.352 0.000 1.217 86 c CA -0.399 55.764 56.329 -0.277 0.000 1.730 86 c CB -0.438 41.896 42.510 -0.293 0.000 2.338 86 c HN 0.552 nan 8.230 nan 0.000 0.521 87 V N 4.401 124.145 119.914 -0.283 0.000 3.001 87 V HA 0.699 4.819 4.120 0.000 0.000 0.314 87 V C -0.792 175.210 176.094 -0.153 0.000 1.099 87 V CA -0.944 61.240 62.300 -0.193 0.000 0.989 87 V CB 1.701 33.570 31.823 0.077 0.000 1.040 87 V HN 0.861 nan 8.190 nan 0.000 0.434 88 W N 3.609 124.944 121.300 0.058 0.000 2.387 88 W HA 0.313 4.973 4.660 0.000 0.000 0.310 88 W C 0.616 177.201 176.519 0.109 0.000 1.181 88 W CA -0.223 57.157 57.345 0.059 0.000 1.333 88 W CB 1.015 30.497 29.460 0.037 0.000 1.286 88 W HN 1.022 nan 8.180 nan 0.000 0.455 89 N N 1.140 120.009 118.700 0.282 0.000 2.461 89 N HA -0.190 4.550 4.740 0.000 0.000 0.188 89 N C 0.841 176.469 175.510 0.197 0.000 1.134 89 N CA 0.433 53.631 53.050 0.246 0.000 0.878 89 N CB -0.439 38.164 38.487 0.194 0.000 0.972 89 N HN 0.344 nan 8.380 nan 0.000 0.456 90 N N 0.275 119.095 118.700 0.200 0.000 2.370 90 N HA -0.034 4.706 4.740 0.000 0.000 0.198 90 N C -0.587 174.985 175.510 0.103 0.000 1.156 90 N CA 0.182 53.311 53.050 0.131 0.000 0.839 90 N CB 0.192 38.747 38.487 0.114 0.000 0.989 90 N HN 0.004 nan 8.380 nan 0.000 0.468 91 K N 0.172 120.653 120.400 0.135 0.000 2.443 91 K HA 0.400 4.720 4.320 0.000 0.000 0.251 91 K C -0.910 175.753 176.600 0.105 0.000 0.972 91 K CA -0.477 55.872 56.287 0.103 0.000 0.833 91 K CB 1.882 34.452 32.500 0.117 0.000 1.317 91 K HN -0.098 nan 8.250 nan 0.000 0.441 92 T N 3.045 117.640 114.554 0.070 0.000 2.864 92 T HA 0.386 4.736 4.350 0.000 0.000 0.299 92 T C -2.088 172.634 174.700 0.036 0.000 1.011 92 T CA -1.148 60.983 62.100 0.051 0.000 0.975 92 T CB 1.551 70.437 68.868 0.031 0.000 0.962 92 T HN 0.391 nan 8.240 nan 0.000 0.448 93 P HA 0.274 nan 4.420 nan 0.000 0.279 93 P C -0.550 176.827 177.300 0.128 0.000 1.282 93 P CA -0.756 62.366 63.100 0.037 0.000 0.788 93 P CB 0.660 32.346 31.700 -0.024 0.000 1.139 94 N N -0.306 118.507 118.700 0.188 0.000 2.411 94 N HA 0.084 4.824 4.740 0.000 0.000 0.265 94 N C 0.363 176.118 175.510 0.409 0.000 1.266 94 N CA 0.124 53.388 53.050 0.356 0.000 0.889 94 N CB 0.003 38.816 38.487 0.544 0.000 1.069 94 N HN 0.315 nan 8.380 nan 0.000 0.476 95 S N 2.850 118.771 115.700 0.369 0.000 2.548 95 S HA 0.236 4.706 4.470 0.000 0.000 0.277 95 S C 0.156 174.979 174.600 0.371 0.000 1.315 95 S CA -0.789 57.642 58.200 0.386 0.000 1.050 95 S CB 0.200 63.658 63.200 0.431 0.000 0.918 95 S HN 0.330 nan 8.310 nan 0.000 0.497 96 I N 4.435 125.160 120.570 0.258 0.000 2.441 96 I HA 0.267 4.437 4.170 0.000 0.000 0.287 96 I C 1.032 177.175 176.117 0.044 0.000 1.049 96 I CA -0.229 61.118 61.300 0.078 0.000 1.381 96 I CB 1.261 39.291 38.000 0.048 0.000 1.409 96 I HN 0.852 nan 8.210 nan 0.000 0.523 97 A N 5.102 127.753 122.820 -0.283 0.000 2.070 97 A HA 0.746 5.066 4.320 0.000 0.000 0.202 97 A C 0.700 178.094 177.584 -0.315 0.000 1.277 97 A CA 0.558 52.268 52.037 -0.545 0.000 0.872 97 A CB 0.379 18.499 19.000 -1.467 0.000 0.933 97 A HN 0.740 nan 8.150 nan 0.000 0.475 98 A N -0.946 121.715 122.820 -0.264 0.000 2.609 98 A HA 0.730 5.050 4.320 0.000 0.000 0.291 98 A C -1.393 176.112 177.584 -0.133 0.000 1.096 98 A CA -0.254 51.682 52.037 -0.169 0.000 0.684 98 A CB 0.819 19.711 19.000 -0.181 0.000 1.282 98 A HN 0.718 nan 8.150 nan 0.000 0.412 99 I N 0.745 121.265 120.570 -0.084 0.000 2.722 99 I HA 0.665 4.835 4.170 0.000 0.000 0.295 99 I C -0.518 175.572 176.117 -0.044 0.000 1.161 99 I CA -0.197 61.065 61.300 -0.063 0.000 1.032 99 I CB 2.281 40.266 38.000 -0.025 0.000 1.244 99 I HN 0.980 nan 8.210 nan 0.000 0.421 100 S N 7.000 122.675 115.700 -0.043 0.000 2.548 100 S HA 0.849 5.319 4.470 0.000 0.000 0.286 100 S C -0.955 173.635 174.600 -0.017 0.000 1.098 100 S CA -0.797 57.385 58.200 -0.030 0.000 0.930 100 S CB 2.120 65.297 63.200 -0.038 0.000 1.070 100 S HN 0.632 nan 8.310 nan 0.000 0.480 101 M N 1.801 121.396 119.600 -0.008 0.000 2.484 101 M HA 0.491 4.971 4.480 0.000 0.000 0.289 101 M C -1.681 174.618 176.300 -0.002 0.000 1.206 101 M CA -0.295 55.005 55.300 0.001 0.000 0.892 101 M CB 2.897 35.504 32.600 0.012 0.000 1.712 101 M HN 0.927 nan 8.290 nan 0.000 0.462 102 E N 1.319 121.518 120.200 -0.001 0.000 2.317 102 E HA 0.364 4.714 4.350 0.000 0.000 0.270 102 E C -1.632 174.968 176.600 0.000 0.000 0.899 102 E CA -0.990 55.408 56.400 -0.002 0.000 0.814 102 E CB 1.390 31.086 29.700 -0.006 0.000 1.296 102 E HN 0.482 nan 8.360 nan 0.000 0.404 103 K N 3.298 123.698 120.400 0.001 0.000 2.171 103 K HA 0.152 4.472 4.320 0.000 0.000 0.274 103 K C -0.393 176.206 176.600 -0.001 0.000 1.110 103 K CA -0.483 55.804 56.287 0.001 0.000 0.952 103 K CB 0.376 32.876 32.500 0.001 0.000 1.309 103 K HN 0.417 nan 8.250 nan 0.000 0.414 104 L N 3.069 124.292 121.223 -0.000 0.000 2.934 104 L HA 0.205 4.545 4.340 0.000 0.000 0.233 104 L C -0.207 176.662 176.870 -0.001 0.000 1.358 104 L CA 0.173 55.013 54.840 -0.001 0.000 1.233 104 L CB -0.180 41.878 42.059 -0.002 0.000 1.594 104 L HN 0.584 nan 8.230 nan 0.000 0.439 105 A N -1.296 121.523 122.820 -0.001 0.000 2.594 105 A HA 0.936 5.256 4.320 0.000 0.000 0.295 105 A C -0.266 177.317 177.584 -0.002 0.000 1.071 105 A CA 0.037 52.073 52.037 -0.001 0.000 0.685 105 A CB 1.449 20.449 19.000 -0.001 0.000 1.285 105 A HN 0.301 nan 8.150 nan 0.000 0.405 106 G N 0.000 108.799 108.800 -0.002 0.000 5.446 106 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 106 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 106 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 106 G HN 0.000 nan 8.290 nan 0.000 0.925